N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C50H52F8N18O4 — CID 130197455

IUPACN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(N6NCCC6C)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)N(c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C50H52F8N18O4/c1-27-15-41(76(72-27)36-19-30(50(56,57)58)17-34(21-36)65-32-4-6-39(60-23-32)45(77)68-70-47-61-24-37(51)43(66-47)73-9-12-79-13-10-73)42-26-74(11-14-80-42)44-38(52)25-62-48(67-44)71-69-46(78)40-5-3-31(22-59-40)64-33-16-29(49(53,54)55)18-35(20-33)75-28(2)7-8-63-75/h3-6,16-25,27-28,41-42,63-65,72H,7-15,26H2,1-2H3,(H,68,77)(H,69,78)(H,61,66,70)(H,62,67,71)
InChIKeyKSMUMWVNJXDRJJ-UHFFFAOYSA-N
MW1121.07 g/mol
LogP6.69
Rot. Bonds15

About N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 130197455) has the molecular formula C50H52F8N18O4 and a molecular weight of 1121.07 g/mol. Its IUPAC name is N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID130197455
Molecular FormulaC50H52F8N18O4
Molecular Weight1121.07 g/mol
Exact Mass1120.43
IUPAC NameN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(N6NCCC6C)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)N(c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C50H52F8N18O4/c1-27-15-41(76(72-27)36-19-30(50(56,57)58)17-34(21-36)65-32-4-6-39(60-23-32)45(77)68-70-47-61-24-37(51)43(66-47)73-9-12-79-13-10-73)42-26-74(11-14-80-42)44-38(52)25-62-48(67-44)71-69-46(78)40-5-3-31(22-59-40)64-33-16-29(49(53,54)55)18-35(20-33)75-28(2)7-8-63-75/h3-6,16-25,27-28,41-42,63-65,72H,7-15,26H2,1-2H3,(H,68,77)(H,69,78)(H,61,66,70)(H,62,67,71)
InChIKeyKSMUMWVNJXDRJJ-UHFFFAOYSA-N
XLogP6.69
TPSA239.14 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.07
LogP ≤ 56.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 130197455) is N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is CC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(N6NCCC6C)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)N(c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)N1.
What is the InChIKey of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is KSMUMWVNJXDRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F8N18O4/c1-27-15-41(76(72-27)36-19-30(50(56,57)58)17-34(21-36)65-32-4-6-39(60-23-32)45(77)68-70-47-61-24-37(51)43(66-47)73-9-12-79-13-10-73)42-26-74(11-14-80-42)44-38(52)25-62-48(67-44)71-69-46(78)40-5-3-31(22-59-40)64-33-16-29(49(53,54)55)18-35(20-33)75-28(2)7-8-63-75/h3-6,16-25,27-28,41-42,63-65,72H,7-15,26H2,1-2H3,(H,68,77)(H,69,78)(H,61,66,70)(H,62,67,71).
What are the key properties of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1121.07 g/mol, XLogP of 6.69, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 130197455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).