(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

C37H38FN9O3 — CID 24866979

IUPAC(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
InChIInChI=1S/C37H38FN9O3/c1-50-37(36(49)42-28-6-9-31-30(19-28)34(44-43-31)26-10-12-39-32(18-26)24-2-3-24)11-13-45(23-37)22-33(48)47-16-14-46(15-17-47)29-7-4-25(5-8-29)35-40-20-27(38)21-41-35/h4-10,12,18-21,24H,2-3,11,13-17,22-23H2,1H3,(H,42,49)(H,43,44)/t37-/m0/s1
InChIKeyXIJCNBPLPKFVSQ-QNGWXLTQSA-N
MW675.77 g/mol
LogP4.48
Rot. Bonds9

About (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide

(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (PubChem CID 24866979) has the molecular formula C37H38FN9O3 and a molecular weight of 675.77 g/mol. Its IUPAC name is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
PubChem CID24866979
Molecular FormulaC37H38FN9O3
Molecular Weight675.77 g/mol
Exact Mass675.31
IUPAC Name(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
InChIInChI=1S/C37H38FN9O3/c1-50-37(36(49)42-28-6-9-31-30(19-28)34(44-43-31)26-10-12-39-32(18-26)24-2-3-24)11-13-45(23-37)22-33(48)47-16-14-46(15-17-47)29-7-4-25(5-8-29)35-40-20-27(38)21-41-35/h4-10,12,18-21,24H,2-3,11,13-17,22-23H2,1H3,(H,42,49)(H,43,44)/t37-/m0/s1
InChIKeyXIJCNBPLPKFVSQ-QNGWXLTQSA-N
XLogP4.48
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.77
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide (CID 24866979) is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1.
What is the InChIKey of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
The InChIKey is XIJCNBPLPKFVSQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H38FN9O3/c1-50-37(36(49)42-28-6-9-31-30(19-28)34(44-43-31)26-10-12-39-32(18-26)24-2-3-24)11-13-45(23-37)22-33(48)47-16-14-46(15-17-47)29-7-4-25(5-8-29)35-40-20-27(38)21-41-35/h4-10,12,18-21,24H,2-3,11,13-17,22-23H2,1H3,(H,42,49)(H,43,44)/t37-/m0/s1.
What are the key properties of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide?
(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide has a molecular weight of 675.77 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 24866979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).