(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C39H44FN9O5 — CID 58282849

IUPAC(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCOCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1
InChIInChI=1S/C39H44FN9O5/c1-25(2)54-34-10-6-28(21-41-34)36-31-20-29(7-9-33(31)44-45-36)43-38(51)39(53-4)13-16-47(23-39)22-35(50)48-14-11-26(12-15-48)27-5-8-30(32(40)19-27)37-42-24-49(46-37)17-18-52-3/h5-11,19-21,24-25H,12-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1
InChIKeyKJVOVCIRNFUZPX-KDXMTYKHSA-N
MW737.84 g/mol
LogP4.80
Rot. Bonds13

About (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58282849) has the molecular formula C39H44FN9O5 and a molecular weight of 737.84 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58282849
Molecular FormulaC39H44FN9O5
Molecular Weight737.84 g/mol
Exact Mass737.34
IUPAC Name(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCOCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1
InChIInChI=1S/C39H44FN9O5/c1-25(2)54-34-10-6-28(21-41-34)36-31-20-29(7-9-33(31)44-45-36)43-38(51)39(53-4)13-16-47(23-39)22-35(50)48-14-11-26(12-15-48)27-5-8-30(32(40)19-27)37-42-24-49(46-37)17-18-52-3/h5-11,19-21,24-25H,12-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1
InChIKeyKJVOVCIRNFUZPX-KDXMTYKHSA-N
XLogP4.80
TPSA152.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58282849) is (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is COCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1.
What is the InChIKey of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is KJVOVCIRNFUZPX-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H44FN9O5/c1-25(2)54-34-10-6-28(21-41-34)36-31-20-29(7-9-33(31)44-45-36)43-38(51)39(53-4)13-16-47(23-39)22-35(50)48-14-11-26(12-15-48)27-5-8-30(32(40)19-27)37-42-24-49(46-37)17-18-52-3/h5-11,19-21,24-25H,12-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 737.84 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58282849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).