N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C27H30F2N4O3 — CID 68694679

IUPACN-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(-n3cccn3)cc21
InChIInChI=1S/C27H30F2N4O3/c1-17(34)32-22(12-18-4-6-19(28)7-5-18)25(35)16-30-23-15-27(8-2-9-27)36-26-14-21(29)24(13-20(23)26)33-11-3-10-31-33/h3-7,10-11,13-14,22-23,25,30,35H,2,8-9,12,15-16H2,1H3,(H,32,34)/t22-,23-,25-/m0/s1
InChIKeyHHGWMFVEKSLSRW-LSQMVHIFSA-N
MW496.56 g/mol
LogP3.59
Rot. Bonds8

About N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68694679) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68694679
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC NameN-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(-n3cccn3)cc21
InChIInChI=1S/C27H30F2N4O3/c1-17(34)32-22(12-18-4-6-19(28)7-5-18)25(35)16-30-23-15-27(8-2-9-27)36-26-14-21(29)24(13-20(23)26)33-11-3-10-31-33/h3-7,10-11,13-14,22-23,25,30,35H,2,8-9,12,15-16H2,1H3,(H,32,34)/t22-,23-,25-/m0/s1
InChIKeyHHGWMFVEKSLSRW-LSQMVHIFSA-N
XLogP3.59
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68694679) is N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(-n3cccn3)cc21.
What is the InChIKey of N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is HHGWMFVEKSLSRW-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-17(34)32-22(12-18-4-6-19(28)7-5-18)25(35)16-30-23-15-27(8-2-9-27)36-26-14-21(29)24(13-20(23)26)33-11-3-10-31-33/h3-7,10-11,13-14,22-23,25,30,35H,2,8-9,12,15-16H2,1H3,(H,32,34)/t22-,23-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 496.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68694679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).