N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29ClN4O2 — CID 91668709

IUPACN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-15(27-16(2)29)18-5-7-19(8-6-18)30-20-10-12-28(14-20)21-9-11-25-23(22(21)24)26-13-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,25,26)(H,27,29)/t15-,20+/m0/s1
InChIKeySRTVPPBQONLUBH-MGPUTAFESA-N
MW428.96 g/mol
LogP4.41
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668709) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668709
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-15(27-16(2)29)18-5-7-19(8-6-18)30-20-10-12-28(14-20)21-9-11-25-23(22(21)24)26-13-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,25,26)(H,27,29)/t15-,20+/m0/s1
InChIKeySRTVPPBQONLUBH-MGPUTAFESA-N
XLogP4.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668709) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4CC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is SRTVPPBQONLUBH-MGPUTAFESA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-15(27-16(2)29)18-5-7-19(8-6-18)30-20-10-12-28(14-20)21-9-11-25-23(22(21)24)26-13-17-3-4-17/h5-9,11,15,17,20H,3-4,10,12-14H2,1-2H3,(H,25,26)(H,27,29)/t15-,20+/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]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 428.96 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]acetamide is sourced from PubChem (CID 91668709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).