N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C35H41FN6O4 — CID 56591338

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCC1(CO)CCCC1
InChIInChI=1S/C35H41FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-8,10,12,15-17,25,30,43H,3-4,9,11,13-14,18-21H2,1-2H3,(H,38,45)(H,39,44)(H,40,41)/t25-,30+/m1/s1
InChIKeyKIVNCONDVPRMRL-RNAHPLFWSA-N
MW628.75 g/mol
LogP4.51
Rot. Bonds10

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591338) has the molecular formula C35H41FN6O4 and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591338
Molecular FormulaC35H41FN6O4
Molecular Weight628.75 g/mol
Exact Mass628.32
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCC1(CO)CCCC1
InChIInChI=1S/C35H41FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-8,10,12,15-17,25,30,43H,3-4,9,11,13-14,18-21H2,1-2H3,(H,38,45)(H,39,44)(H,40,41)/t25-,30+/m1/s1
InChIKeyKIVNCONDVPRMRL-RNAHPLFWSA-N
XLogP4.51
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.75
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591338) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCC1(CO)CCCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is KIVNCONDVPRMRL-RNAHPLFWSA-N. The full InChI is InChI=1S/C35H41FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-8,10,12,15-17,25,30,43H,3-4,9,11,13-14,18-21H2,1-2H3,(H,38,45)(H,39,44)(H,40,41)/t25-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 628.75 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).