(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol

C27H31F2N3O — CID 59599009

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cccnc1)CCC2
InChIInChI=1S/C27H31F2N3O/c1-2-18-8-9-20-5-3-7-25(24(20)13-18)31-17-27(33)26(32-23-6-4-10-30-16-23)14-19-11-21(28)15-22(29)12-19/h4,6,8-13,15-16,25-27,31-33H,2-3,5,7,14,17H2,1H3/t25-,26-,27+/m0/s1
InChIKeyPGGZWRDKGJPBAA-GMQQYTKMSA-N
MW451.56 g/mol
LogP4.97
Rot. Bonds9

About (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol

(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol (PubChem CID 59599009) has the molecular formula C27H31F2N3O and a molecular weight of 451.56 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol
PubChem CID59599009
Molecular FormulaC27H31F2N3O
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cccnc1)CCC2
InChIInChI=1S/C27H31F2N3O/c1-2-18-8-9-20-5-3-7-25(24(20)13-18)31-17-27(33)26(32-23-6-4-10-30-16-23)14-19-11-21(28)15-22(29)12-19/h4,6,8-13,15-16,25-27,31-33H,2-3,5,7,14,17H2,1H3/t25-,26-,27+/m0/s1
InChIKeyPGGZWRDKGJPBAA-GMQQYTKMSA-N
XLogP4.97
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol (CID 59599009) is (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1cccnc1)CCC2.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol?
The InChIKey is PGGZWRDKGJPBAA-GMQQYTKMSA-N. The full InChI is InChI=1S/C27H31F2N3O/c1-2-18-8-9-20-5-3-7-25(24(20)13-18)31-17-27(33)26(32-23-6-4-10-30-16-23)14-19-11-21(28)15-22(29)12-19/h4,6,8-13,15-16,25-27,31-33H,2-3,5,7,14,17H2,1H3/t25-,26-,27+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol?
(2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol has a molecular weight of 451.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-1-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-(pyridin-3-ylamino)butan-2-ol is sourced from PubChem (CID 59599009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).