trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine

C23H23FN6O — CID 171767362

IUPACtrans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
SMILESCOc1cccc(F)c1-c1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C23H23FN6O/c1-31-19-6-2-4-17(24)21(19)14-7-10-20(26-13-14)27-15-8-9-16(12-15)28-23-29-18-5-3-11-25-22(18)30-23/h2-7,10-11,13,15-16H,8-9,12H2,1H3,(H,26,27)(H2,25,28,29,30)/t15-,16-/m0/s1
InChIKeyYSQGQEMVNSNELV-HOTGVXAUSA-N
MW418.48 g/mol
LogP4.61
Rot. Bonds6

About trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine (PubChem CID 171767362) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
PubChem CID171767362
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Nametrans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
SMILESCOc1cccc(F)c1-c1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C23H23FN6O/c1-31-19-6-2-4-17(24)21(19)14-7-10-20(26-13-14)27-15-8-9-16(12-15)28-23-29-18-5-3-11-25-22(18)30-23/h2-7,10-11,13,15-16H,8-9,12H2,1H3,(H,26,27)(H2,25,28,29,30)/t15-,16-/m0/s1
InChIKeyYSQGQEMVNSNELV-HOTGVXAUSA-N
XLogP4.61
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine (CID 171767362) is trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine is COc1cccc(F)c1-c1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1.
What is the InChIKey of trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
The InChIKey is YSQGQEMVNSNELV-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-31-19-6-2-4-17(24)21(19)14-7-10-20(26-13-14)27-15-8-9-16(12-15)28-23-29-18-5-3-11-25-22(18)30-23/h2-7,10-11,13,15-16H,8-9,12H2,1H3,(H,26,27)(H2,25,28,29,30)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine has a molecular weight of 418.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-[5-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 171767362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).