N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C26H38FN5O5S — CID 143855308

IUPACN-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)CNCCNS(=O)(=O)C1CC1
InChIInChI=1S/C26H38FN5O5S/c1-26(2,3)24(21(33)15-28-11-12-29-38(35,36)18-7-8-18)30-25(34)22-19-5-4-6-20(27)23(19)32(31-22)16-17-9-13-37-14-10-17/h4-6,17-18,24,28-29H,7-16H2,1-3H3,(H,30,34)/t24-/m1/s1
InChIKeyWHCQXUXKSDZGMK-XMMPIXPASA-N
MW551.69 g/mol
LogP1.99
Rot. Bonds12

About N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 143855308) has the molecular formula C26H38FN5O5S and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID143855308
Molecular FormulaC26H38FN5O5S
Molecular Weight551.69 g/mol
Exact Mass551.26
IUPAC NameN-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)CNCCNS(=O)(=O)C1CC1
InChIInChI=1S/C26H38FN5O5S/c1-26(2,3)24(21(33)15-28-11-12-29-38(35,36)18-7-8-18)30-25(34)22-19-5-4-6-20(27)23(19)32(31-22)16-17-9-13-37-14-10-17/h4-6,17-18,24,28-29H,7-16H2,1-3H3,(H,30,34)/t24-/m1/s1
InChIKeyWHCQXUXKSDZGMK-XMMPIXPASA-N
XLogP1.99
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 143855308) is N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)CNCCNS(=O)(=O)C1CC1.
What is the InChIKey of N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is WHCQXUXKSDZGMK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38FN5O5S/c1-26(2,3)24(21(33)15-28-11-12-29-38(35,36)18-7-8-18)30-25(34)22-19-5-4-6-20(27)23(19)32(31-22)16-17-9-13-37-14-10-17/h4-6,17-18,24,28-29H,7-16H2,1-3H3,(H,30,34)/t24-/m1/s1.
What are the key properties of N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(cyclopropylsulfonylamino)ethylamino]-4,4-dimethyl-2-oxopentan-3-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 143855308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).