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

C48H50F5N17O4 — CID 129106607

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

N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide (PubChem CID 129106607) has the molecular formula C48H50F5N17O4 and a molecular weight of 1024.03 g/mol. Its IUPAC name is N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide
• PubChem CID: 129106607
• Molecular Formula: C48H50F5N17O4
• Molecular Weight: 1024.03 g/mol
• Exact Mass: 1023.42
• IUPAC Name: N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2ccc(N3CCC(C4CN(c5nc(NNC(=O)c6ccc(Nc7ccc(N8CCCC8)cc7)cn6)ncc5F)CCO4)N3)c(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C48H50F5N17O4/c49-35-26-56-46(60-42(35)68-17-20-73-21-18-68)64-62-45(72)39-11-6-32(25-55-39)59-30-7-12-40(34(23-30)48(51,52)53)70-16-13-37(66-70)41-28-69(19-22-74-41)43-36(50)27-57-47(61-43)65-63-44(71)38-10-5-31(24-54-38)58-29-3-8-33(9-4-29)67-14-1-2-15-67/h3-12,23-27,37,41,58-59,66H,1-2,13-22,28H2,(H,62,72)(H,63,71)(H,56,60,64)(H,57,61,65)
• InChIKey: WBWZNYQDLJMLTM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 227.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide (CID 129106607) is N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide.

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

The canonical SMILES for N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2ccc(N3CCC(C4CN(c5nc(NNC(=O)c6ccc(Nc7ccc(N8CCCC8)cc7)cn6)ncc5F)CCO4)N3)c(C(F)(F)F)c2)cn1.

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

The InChIKey is WBWZNYQDLJMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F5N17O4/c49-35-26-56-46(60-42(35)68-17-20-73-21-18-68)64-62-45(72)39-11-6-32(25-55-39)59-30-7-12-40(34(23-30)48(51,52)53)70-16-13-37(66-70)41-28-69(19-22-74-41)43-36(50)27-57-47(61-43)65-63-44(71)38-10-5-31(24-54-38)58-29-3-8-33(9-4-29)67-14-1-2-15-67/h3-12,23-27,37,41,58-59,66H,1-2,13-22,28H2,(H,62,72)(H,63,71)(H,56,60,64)(H,57,61,65).

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

N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide has a molecular weight of 1024.03 g/mol, XLogP of 5.78, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-fluoro-4-[2-[1-[4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]pyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carbohydrazide is sourced from PubChem (CID 129106607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).