N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H34FN3O3 — CID 67305556

IUPACN-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC3CC3)cc21
InChIInChI=1S/C27H34FN3O3/c1-17(32)31-23(13-19-5-7-21(28)8-6-19)25(33)16-29-24-14-27(9-2-10-27)34-26-22(24)12-20(15-30-26)11-18-3-4-18/h5-8,12,15,18,23-25,29,33H,2-4,9-11,13-14,16H2,1H3,(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyNDLKMERHAVIGII-CCDWMCETSA-N
MW467.59 g/mol
LogP3.62
Rot. Bonds9

About N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 67305556) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID67305556
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC3CC3)cc21
InChIInChI=1S/C27H34FN3O3/c1-17(32)31-23(13-19-5-7-21(28)8-6-19)25(33)16-29-24-14-27(9-2-10-27)34-26-22(24)12-20(15-30-26)11-18-3-4-18/h5-8,12,15,18,23-25,29,33H,2-4,9-11,13-14,16H2,1H3,(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyNDLKMERHAVIGII-CCDWMCETSA-N
XLogP3.62
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 67305556) is N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC3CC3)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is NDLKMERHAVIGII-CCDWMCETSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-17(32)31-23(13-19-5-7-21(28)8-6-19)25(33)16-29-24-14-27(9-2-10-27)34-26-22(24)12-20(15-30-26)11-18-3-4-18/h5-8,12,15,18,23-25,29,33H,2-4,9-11,13-14,16H2,1H3,(H,31,32)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 467.59 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 67305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).