N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

C29H35ClN6O3S — CID 91668711

IUPACN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC5CC5)c4Cl)C3)cc2)s1
InChIInChI=1S/C29H35ClN6O3S/c1-4-24(37)35-29-34-18(3)26(40-29)28(38)33-17(2)20-7-9-21(10-8-20)39-22-12-14-36(16-22)23-11-13-31-27(25(23)30)32-15-19-5-6-19/h7-11,13,17,19,22H,4-6,12,14-16H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t17-,22+/m0/s1
InChIKeyMNKKSCNSCJEWKE-HTAPYJJXSA-N
MW583.16 g/mol
LogP5.82
Rot. Bonds11

About N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 91668711) has the molecular formula C29H35ClN6O3S and a molecular weight of 583.16 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID91668711
Molecular FormulaC29H35ClN6O3S
Molecular Weight583.16 g/mol
Exact Mass582.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC5CC5)c4Cl)C3)cc2)s1
InChIInChI=1S/C29H35ClN6O3S/c1-4-24(37)35-29-34-18(3)26(40-29)28(38)33-17(2)20-7-9-21(10-8-20)39-22-12-14-36(16-22)23-11-13-31-27(25(23)30)32-15-19-5-6-19/h7-11,13,17,19,22H,4-6,12,14-16H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t17-,22+/m0/s1
InChIKeyMNKKSCNSCJEWKE-HTAPYJJXSA-N
XLogP5.82
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 91668711) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC5CC5)c4Cl)C3)cc2)s1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is MNKKSCNSCJEWKE-HTAPYJJXSA-N. The full InChI is InChI=1S/C29H35ClN6O3S/c1-4-24(37)35-29-34-18(3)26(40-29)28(38)33-17(2)20-7-9-21(10-8-20)39-22-12-14-36(16-22)23-11-13-31-27(25(23)30)32-15-19-5-6-19/h7-11,13,17,19,22H,4-6,12,14-16H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t17-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 583.16 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).