1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide

C27H34FN5O2 — CID 68893268

IUPAC1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccncc1
InChIInChI=1S/C27H34FN5O2/c1-27(2,3)24(26(35)30-16-18-12-14-29-15-13-18)31-25(34)22-20-10-7-11-21(28)23(20)33(32-22)17-19-8-5-4-6-9-19/h7,10-15,19,24H,4-6,8-9,16-17H2,1-3H3,(H,30,35)(H,31,34)/t24-/m1/s1
InChIKeyCFNSSKQFZCKPDQ-XMMPIXPASA-N
MW479.60 g/mol
LogP4.61
Rot. Bonds7

About 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide

1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide (PubChem CID 68893268) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide
PubChem CID68893268
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccncc1
InChIInChI=1S/C27H34FN5O2/c1-27(2,3)24(26(35)30-16-18-12-14-29-15-13-18)31-25(34)22-20-10-7-11-21(28)23(20)33(32-22)17-19-8-5-4-6-9-19/h7,10-15,19,24H,4-6,8-9,16-17H2,1-3H3,(H,30,35)(H,31,34)/t24-/m1/s1
InChIKeyCFNSSKQFZCKPDQ-XMMPIXPASA-N
XLogP4.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide (CID 68893268) is 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCCCC2)c2c(F)cccc12)C(=O)NCc1ccncc1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide?
The InChIKey is CFNSSKQFZCKPDQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-27(2,3)24(26(35)30-16-18-12-14-29-15-13-18)31-25(34)22-20-10-7-11-21(28)23(20)33(32-22)17-19-8-5-4-6-9-19/h7,10-15,19,24H,4-6,8-9,16-17H2,1-3H3,(H,30,35)(H,31,34)/t24-/m1/s1.
What are the key properties of 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide?
1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 68893268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).