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

C48H49ClF5N17O4 — CID 130197436

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

N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 130197436) has the molecular formula C48H49ClF5N17O4 and a molecular weight of 1058.48 g/mol. Its IUPAC name is N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 130197436
• Molecular Formula: C48H49ClF5N17O4
• Molecular Weight: 1058.48 g/mol
• Exact Mass: 1057.38
• IUPAC Name: N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(N3NCCC3C3CN(c4nc(NNC(=O)c5ccc(Nc6cc(N7CCCC7)cc(C(F)(F)F)c6)cn5)ncc4F)CCO3)c2)cn1
• InChI: InChI=1S/C48H49ClF5N17O4/c49-29-19-33(61-31-4-6-39(56-24-31)44(72)64-66-46-57-25-36(50)42(62-46)69-11-14-74-15-12-69)22-35(20-29)71-40(7-8-59-71)41-27-70(13-16-75-41)43-37(51)26-58-47(63-43)67-65-45(73)38-5-3-30(23-55-38)60-32-17-28(48(52,53)54)18-34(21-32)68-9-1-2-10-68/h3-6,17-26,40-41,59-61H,1-2,7-16,27H2,(H,64,72)(H,65,73)(H,57,62,66)(H,58,63,67)
• InChIKey: BTWBBRFVEKXTOW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 227.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 130197436) is N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(N3NCCC3C3CN(c4nc(NNC(=O)c5ccc(Nc6cc(N7CCCC7)cc(C(F)(F)F)c6)cn5)ncc4F)CCO3)c2)cn1.

What is the InChIKey of N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is BTWBBRFVEKXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49ClF5N17O4/c49-29-19-33(61-31-4-6-39(56-24-31)44(72)64-66-46-57-25-36(50)42(62-46)69-11-14-74-15-12-69)22-35(20-29)71-40(7-8-59-71)41-27-70(13-16-75-41)43-37(51)26-58-47(63-43)67-65-45(73)38-5-3-30(23-55-38)60-32-17-28(48(52,53)54)18-34(21-32)68-9-1-2-10-68/h3-6,17-26,40-41,59-61H,1-2,7-16,27H2,(H,64,72)(H,65,73)(H,57,62,66)(H,58,63,67).

What are the key properties of N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1058.48 g/mol, XLogP of 6.43, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-[2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 130197436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).