2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide

C29H37FN6O2 — CID 70671920

IUPAC2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
SMILESCc1cc2c(cn1)C(C[C@H]1CN(C3CCOCC3)CC1NC(=O)CNc1n[nH]c3ccc(CF)cc13)CC2
InChIInChI=1S/C29H37FN6O2/c1-18-10-20-3-4-21(25(20)14-31-18)12-22-16-36(23-6-8-38-9-7-23)17-27(22)33-28(37)15-32-29-24-11-19(13-30)2-5-26(24)34-35-29/h2,5,10-11,14,21-23,27H,3-4,6-9,12-13,15-17H2,1H3,(H,33,37)(H2,32,34,35)/t21?,22-,27?/m0/s1
InChIKeyGWQFJQZOQLXGNM-ZVOVCPRUSA-N
MW520.65 g/mol
LogP3.86
Rot. Bonds8

About 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide

2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide (PubChem CID 70671920) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
PubChem CID70671920
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
SMILESCc1cc2c(cn1)C(C[C@H]1CN(C3CCOCC3)CC1NC(=O)CNc1n[nH]c3ccc(CF)cc13)CC2
InChIInChI=1S/C29H37FN6O2/c1-18-10-20-3-4-21(25(20)14-31-18)12-22-16-36(23-6-8-38-9-7-23)17-27(22)33-28(37)15-32-29-24-11-19(13-30)2-5-26(24)34-35-29/h2,5,10-11,14,21-23,27H,3-4,6-9,12-13,15-17H2,1H3,(H,33,37)(H2,32,34,35)/t21?,22-,27?/m0/s1
InChIKeyGWQFJQZOQLXGNM-ZVOVCPRUSA-N
XLogP3.86
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide (CID 70671920) is 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide is Cc1cc2c(cn1)C(C[C@H]1CN(C3CCOCC3)CC1NC(=O)CNc1n[nH]c3ccc(CF)cc13)CC2.
What is the InChIKey of 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is GWQFJQZOQLXGNM-ZVOVCPRUSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-18-10-20-3-4-21(25(20)14-31-18)12-22-16-36(23-6-8-38-9-7-23)17-27(22)33-28(37)15-32-29-24-11-19(13-30)2-5-26(24)34-35-29/h2,5,10-11,14,21-23,27H,3-4,6-9,12-13,15-17H2,1H3,(H,33,37)(H2,32,34,35)/t21?,22-,27?/m0/s1.
What are the key properties of 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 520.65 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).