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

C22H20F2N6 — CID 171767301

IUPACtrans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
SMILESFc1cccc(F)c1-c1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C22H20F2N6/c23-16-3-1-4-17(24)20(16)13-6-9-19(26-12-13)27-14-7-8-15(11-14)28-22-29-18-5-2-10-25-21(18)30-22/h1-6,9-10,12,14-15H,7-8,11H2,(H,26,27)(H2,25,28,29,30)/t14-,15-/m0/s1
InChIKeyMQHQNLJXNNKPOO-GJZGRUSLSA-N
MW406.44 g/mol
LogP4.74
Rot. Bonds5

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

trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine (PubChem CID 171767301) has the molecular formula C22H20F2N6 and a molecular weight of 406.44 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
PubChem CID171767301
Molecular FormulaC22H20F2N6
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Nametrans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine
SMILESFc1cccc(F)c1-c1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C22H20F2N6/c23-16-3-1-4-17(24)20(16)13-6-9-19(26-12-13)27-14-7-8-15(11-14)28-22-29-18-5-2-10-25-21(18)30-22/h1-6,9-10,12,14-15H,7-8,11H2,(H,26,27)(H2,25,28,29,30)/t14-,15-/m0/s1
InChIKeyMQHQNLJXNNKPOO-GJZGRUSLSA-N
XLogP4.74
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine (CID 171767301) is trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine is Fc1cccc(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-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
The InChIKey is MQHQNLJXNNKPOO-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H20F2N6/c23-16-3-1-4-17(24)20(16)13-6-9-19(26-12-13)27-14-7-8-15(11-14)28-22-29-18-5-2-10-25-21(18)30-22/h1-6,9-10,12,14-15H,7-8,11H2,(H,26,27)(H2,25,28,29,30)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine has a molecular weight of 406.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-[5-(2,6-difluorophenyl)-2-pyridinyl]-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 171767301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).