1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

C37H38FN9O2 — CID 71013621

IUPAC1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCC1(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1
InChIInChI=1S/C37H38FN9O2/c1-2-11-37(36(49)42-27-5-8-32-31(16-27)34(44-43-32)24-9-13-39-14-10-24)12-15-45(23-37)22-33(48)47-21-29-17-30(47)20-46(29)28-6-3-25(4-7-28)35-40-18-26(38)19-41-35/h3-10,13-14,16,18-19,29-30H,2,11-12,15,17,20-23H2,1H3,(H,42,49)(H,43,44)/t29-,30-,37?/m0/s1
InChIKeySXXPSNJTXSOVMJ-KLCUDZNTSA-N
MW659.77 g/mol
LogP5.14
Rot. Bonds9

About 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 71013621) has the molecular formula C37H38FN9O2 and a molecular weight of 659.77 g/mol. Its IUPAC name is 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID71013621
Molecular FormulaC37H38FN9O2
Molecular Weight659.77 g/mol
Exact Mass659.31
IUPAC Name1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCC1(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1
InChIInChI=1S/C37H38FN9O2/c1-2-11-37(36(49)42-27-5-8-32-31(16-27)34(44-43-32)24-9-13-39-14-10-24)12-15-45(23-37)22-33(48)47-21-29-17-30(47)20-46(29)28-6-3-25(4-7-28)35-40-18-26(38)19-41-35/h3-10,13-14,16,18-19,29-30H,2,11-12,15,17,20-23H2,1H3,(H,42,49)(H,43,44)/t29-,30-,37?/m0/s1
InChIKeySXXPSNJTXSOVMJ-KLCUDZNTSA-N
XLogP5.14
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (CID 71013621) is 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is CCCC1(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncc(F)cn3)cc2)C1.
What is the InChIKey of 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is SXXPSNJTXSOVMJ-KLCUDZNTSA-N. The full InChI is InChI=1S/C37H38FN9O2/c1-2-11-37(36(49)42-27-5-8-32-31(16-27)34(44-43-32)24-9-13-39-14-10-24)12-15-45(23-37)22-33(48)47-21-29-17-30(47)20-46(29)28-6-3-25(4-7-28)35-40-18-26(38)19-41-35/h3-10,13-14,16,18-19,29-30H,2,11-12,15,17,20-23H2,1H3,(H,42,49)(H,43,44)/t29-,30-,37?/m0/s1.
What are the key properties of 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?
1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 659.77 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-propyl-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71013621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).