2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

C25H36FN5O4S — CID 68817448

IUPAC2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2NCC[C@@H]2F)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H36FN5O4S/c1-5-16(2)28-21-14-18(15-22(30-21)31(3)36(4,34)35)25(33)29-20(13-17-9-7-6-8-10-17)24(32)23-19(26)11-12-27-23/h6-10,14-16,19-20,23-24,27,32H,5,11-13H2,1-4H3,(H,28,30)(H,29,33)/t16?,19-,20-,23?,24-/m0/s1
InChIKeyKQMFABAVADFUII-NAYNRZMPSA-N
MW521.66 g/mol
LogP2.09
Rot. Bonds11

About 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 68817448) has the molecular formula C25H36FN5O4S and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID68817448
Molecular FormulaC25H36FN5O4S
Molecular Weight521.66 g/mol
Exact Mass521.25
IUPAC Name2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2NCC[C@@H]2F)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H36FN5O4S/c1-5-16(2)28-21-14-18(15-22(30-21)31(3)36(4,34)35)25(33)29-20(13-17-9-7-6-8-10-17)24(32)23-19(26)11-12-27-23/h6-10,14-16,19-20,23-24,27,32H,5,11-13H2,1-4H3,(H,28,30)(H,29,33)/t16?,19-,20-,23?,24-/m0/s1
InChIKeyKQMFABAVADFUII-NAYNRZMPSA-N
XLogP2.09
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 68817448) is 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is CCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2NCC[C@@H]2F)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is KQMFABAVADFUII-NAYNRZMPSA-N. The full InChI is InChI=1S/C25H36FN5O4S/c1-5-16(2)28-21-14-18(15-22(30-21)31(3)36(4,34)35)25(33)29-20(13-17-9-7-6-8-10-17)24(32)23-19(26)11-12-27-23/h6-10,14-16,19-20,23-24,27,32H,5,11-13H2,1-4H3,(H,28,30)(H,29,33)/t16?,19-,20-,23?,24-/m0/s1.
What are the key properties of 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 68817448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).