N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C40H52FN7O3 — CID 162460631

IUPACN-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C40H52FN7O3/c1-25(2)18-29-22-48(23-37(29)49)40(50)46-35-20-30(41)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)10-15-47-16-11-32(12-17-47)51-31-8-13-42-14-9-31/h4-7,19-21,24-25,29,31-32,37,42,49H,8-18,22-23H2,1-3H3,(H,46,50)(H,43,44,45)
InChIKeyDBNBUIBIMOVKTO-UHFFFAOYSA-N
MW697.90 g/mol
LogP6.39
Rot. Bonds10

About N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 162460631) has the molecular formula C40H52FN7O3 and a molecular weight of 697.90 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
PubChem CID162460631
Molecular FormulaC40H52FN7O3
Molecular Weight697.90 g/mol
Exact Mass697.41
IUPAC NameN-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C40H52FN7O3/c1-25(2)18-29-22-48(23-37(29)49)40(50)46-35-20-30(41)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)10-15-47-16-11-32(12-17-47)51-31-8-13-42-14-9-31/h4-7,19-21,24-25,29,31-32,37,42,49H,8-18,22-23H2,1-3H3,(H,46,50)(H,43,44,45)
InChIKeyDBNBUIBIMOVKTO-UHFFFAOYSA-N
XLogP6.39
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 162460631) is N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCNCC5)CC4)cc3)cc12.
What is the InChIKey of N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is DBNBUIBIMOVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN7O3/c1-25(2)18-29-22-48(23-37(29)49)40(50)46-35-20-30(41)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)10-15-47-16-11-32(12-17-47)51-31-8-13-42-14-9-31/h4-7,19-21,24-25,29,31-32,37,42,49H,8-18,22-23H2,1-3H3,(H,46,50)(H,43,44,45).
What are the key properties of N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 697.90 g/mol, XLogP of 6.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162460631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).